2-Chloro-N-cyclohexyl-N-methylbenzamide | C14H18ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F3SF
FormulaC14H18ClNO
IUPAC InChI Key
HFBMDIULZYYHMK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18ClNO/c1-16(11-7-3-2-4-8-11)14(17)12-9-5-6-10-13(12)15/h5-6,9-11H,2-4,7-8H2,1H3
IUPAC Name
2-chloro-N-cyclohexyl-N-methylbenzamide
Common Name2-Chloro-N-cyclohexyl-N-methylbenzamide
Canonical SMILES (Daylight)
CN(C(=O)c1c(Cl)cccc1)C1CCCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID321727
ChemSpider ID271114
ChEMBL ID 1352496
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time6:08:45 (hh:mm:ss)

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